Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics Second Round (2011) / Chapter Skim
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Letter
Letter
Pages 1-7
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The success of the program has led DESRES to make the Anton machine housed at PSC available for an additional 3,000,000 node-hours over the 9-months following October 1, 2011 and DESRES has asked the National Research Council to, once again, facilitate the allocation of time to the non-commercial research community. The work of the National Research Council committee to evaluate proposals for time allocations was supported by a contract between D.E.
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The Anton RFP described the three criteria against which the committee was asked to evaluate proposals: Scientific Merit, including the potential to advance understanding on an important problem or question in the field; potential for breakthrough science resulting in new discoveries and understanding; the impact that successful completion of the proposed research would have on knowledge, methods, and current barriers in the field; and a scientifically and technologically feasible project with clear, well-developed, and appropriate goals, objectives, and approach to proposed studies. Justification for Requested Time Allocation, including a clear and well-justified need for multi-microsecond simulation timescales and a clear and convincing justification that the length and number of proposed simulation runs and node-hours requested are necessary and sufficient to achieve the scientific objectives.
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PSCA10031P Mapping slow dynamical regulation of a protein kinase by combining molecular dynamics with NMR data; PI: Susan Taylor, University of California, San Diego [New user, identified for 50,000 node-hours]
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PSCA10040P Assessment of Multi-Microsecond Simulations of Intrinsically Disordered Proteins Using NMR: Applications to PDX1; PI: Scott Showalter, The Pennsylvania State University [Returning user, identified for 50,000 node-hours] PSCA10042P Determining Effects of HIV-1 gp41 Membrane-Spanning Domain on the Local Composition of a Mixed Cholesterol/Lipid Bilayer using Microsecond MD Simulation; PI: Cameron Abrams, Drexel University [New user, identified for 70,000 node-hours]
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. In numerical order by proposal submission number, these are: PSCA10007P Molecular dynamics simulation study of the diffusion fence for PIP2 (phosphotidylinositol 4,5-bisphosphate)
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* PSCA10073P Probing allosteric regulation in the Imidazole Glycerol Phosphate Synthase by microsecond MD simulations; PI: Victor Batista, Yale University [New user, identified for 50,000 node-hours]
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Markus Dittrich, Pittsburgh Supercomputing Center Dr. Warren Muir, National Research Council Dr.
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